6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile

C9H4FNS2 — CID 130803922

IUPAC6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(F)ccc2c(S)csc12
InChIInChI=1S/C9H4FNS2/c10-7-2-1-5-8(12)4-13-9(5)6(7)3-11/h1-2,4,12H
InChIKeyDCXFJUIVCXONQP-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.20
Rot. Bonds

About 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile

6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 130803922) has the molecular formula C9H4FNS2 and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID130803922
Molecular FormulaC9H4FNS2
Molecular Weight209.27 g/mol
Exact Mass208.98
IUPAC Name6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(F)ccc2c(S)csc12
InChIInChI=1S/C9H4FNS2/c10-7-2-1-5-8(12)4-13-9(5)6(7)3-11/h1-2,4,12H
InChIKeyDCXFJUIVCXONQP-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
6-fluoro-2-iodo-3-sulfanylbenzonitrile
CID 171022244
4,7-difluoro-1-benzothiophene-3-thiol
CID 130865976
7-chloro-3-sulfanyl-1-benzothiophen-6-ol
CID 131123887
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130826550
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
CID 130913414

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile (CID 130803922) is 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile is N#Cc1c(F)ccc2c(S)csc12.
What is the InChIKey of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is DCXFJUIVCXONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNS2/c10-7-2-1-5-8(12)4-13-9(5)6(7)3-11/h1-2,4,12H.
What are the key properties of 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile?
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130803922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).